Brief overview of activities in theoretical research

We develop and apply theoretical and computational electronic structure and molecular simulation methods for determining the spectral parameters of nuclear magnetic resonance (NMR) and electron spin resonance (ESR), the central experimental tools in chemistry, physics, materials science, biology and medicine. Our activities and the general status of the field was reviewed [1].

In the past, we developed the complete leading-order perturbational theory for, as well categorised conceptually, the relativistic effects in the NMR nuclear shielding tensor [2,3].

We formulated and implemented the systematic and general first-principles theory of calculating the NMR chemical shifts in paramagnetic, open-shell molecules (pNMR) [4].

Recently, we presented theory and quantitative first-principles calculations of the novel optically detected NMR, and predicted an optical chemical shift depending on the chemical surroundings of the nucleus [5].

In a submitted manuscript, we present for the first time an entirely theoretical, quantitatively accurate account of NMR relaxation via the chemical shift anisotropy mechanism, using gaseous,monoatomic ¹²⁹Xe as a prototypic example system [6].

In methods development, our current focus is in extensions of the theory of pNMR parameters, paramagnetic relaxation enhancement (and, consequently, magnetic resonance imaging) and the further formulation of Nuclear Magneto-Optic Spectroscopy (NMOS). We are heavily involved in applications work related to the magnetic resonance in nanosystems such as graphene, carbon nanotubes, self-organising molecular systems, and continuous solids and surfaces using the embedded cluster technique. Of particular interest is the NMR of ¹²⁹Xe, which can be introduced as an inert guest to probe the microstructure of host liquids, liquid crystals, micro- and mesoporous solids, and solid surfaces.

Examples of computational projects:

Chemical distinction by NSOR

Quantum chemical calculations of NMR tensors

Simulations of model liquid crystals

Open-shell magnetic resonance parameters

Structure of liquid water through NMR

Relativistic effects on magnetic resonance